Molecular modeling on medicinal chemistry education

Molecular modeling is a useful tool to aid the understanding of fundamental concepts of structure-activity relationships and mechanism of action of drugs in a medicinal chemistry course. The relevant molecular features of drugs are investigated by 3D visualization, their physicalchemical properties measured, and the molecular interaction pattern on target macromolecules can Andrade, C. H., Trossini, G. H. G., Ferreira, E. I./Revista Eletrônica de Farmácia Vol 7 (1), 1-23, 2010. be calculated or suggested by molecular modeling softwares. In this paper, we describe a practical approach to introduce medicinal chemistry concepts using molecular modeling as a tool, aimed at a better understanding of students for drug design and structure–activity relationships. The concepts studied were correlated to structural and electronic properties that are involved in the mechanisms of action of biologically active substances. Thus, were contextualized the fundamentals of medicinal chemistry, so as to be associated to their applications, and proved very useful interactive process of teaching and learning.

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